REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xm3_1_E DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.531 176.600 -0.115 0.000 1.382 9 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 9 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 10 M N 1.859 121.381 119.600 -0.131 0.000 2.255 10 M HA 0.397 4.877 4.480 -0.000 0.000 0.336 10 M C -0.379 175.776 176.300 -0.240 0.000 1.135 10 M CA -0.146 55.036 55.300 -0.196 0.000 1.145 10 M CB 1.036 33.527 32.600 -0.182 0.000 1.473 10 M HN 0.003 nan 8.290 nan 0.000 0.462 11 K N 1.589 121.725 120.400 -0.441 0.000 2.098 11 K HA 0.440 4.760 4.320 -0.000 0.000 0.261 11 K C -0.915 175.380 176.600 -0.507 0.000 0.987 11 K CA -0.543 55.424 56.287 -0.533 0.000 0.916 11 K CB 1.247 33.278 32.500 -0.783 0.000 1.039 11 K HN 0.422 nan 8.250 nan 0.000 0.455 12 K N 0.368 120.640 120.400 -0.212 0.000 2.318 12 K HA 0.590 4.910 4.320 -0.000 0.000 0.249 12 K C -0.425 176.251 176.600 0.127 0.000 0.942 12 K CA -0.949 55.325 56.287 -0.021 0.000 0.808 12 K CB 2.174 34.655 32.500 -0.032 0.000 1.189 12 K HN 0.730 nan 8.250 nan 0.000 0.428 13 G N 0.348 109.227 108.800 0.132 0.000 2.949 13 G HA2 0.221 4.181 3.960 -0.000 0.000 0.285 13 G HA3 0.221 4.181 3.960 -0.000 0.000 0.285 13 G C 0.135 174.766 174.900 -0.447 0.000 1.395 13 G CA -0.535 44.554 45.100 -0.019 0.000 0.901 13 G HN 0.515 nan 8.290 nan 0.000 0.519 14 R N -0.464 119.741 120.500 -0.492 0.000 2.112 14 R HA -0.031 4.309 4.340 -0.000 0.000 0.242 14 R C 1.767 177.777 176.300 -0.484 0.000 1.137 14 R CA 2.555 58.422 56.100 -0.389 0.000 0.944 14 R CB -0.785 29.386 30.300 -0.215 0.000 0.857 14 R HN 0.641 nan 8.270 nan 0.000 0.435 15 G N -1.704 106.573 108.800 -0.871 0.000 4.144 15 G HA2 0.355 4.315 3.960 -0.000 0.000 0.297 15 G HA3 0.355 4.315 3.960 -0.000 0.000 0.297 15 G C -1.140 173.644 174.900 -0.195 0.000 1.090 15 G CA -0.001 44.871 45.100 -0.379 0.000 0.870 15 G HN 0.385 nan 8.290 nan 0.000 0.532 16 Y N -2.565 117.790 120.300 0.092 0.000 2.687 16 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 16 Y C -0.963 175.061 175.900 0.206 0.000 1.189 16 Y CA -2.003 56.175 58.100 0.130 0.000 1.097 16 Y CB 0.842 39.369 38.460 0.110 0.000 1.342 16 Y HN 0.349 nan 8.280 nan 0.000 0.461 17 V N 0.163 120.311 119.914 0.390 0.000 2.735 17 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 17 V C -1.348 174.930 176.094 0.308 0.000 1.061 17 V CA -1.062 61.389 62.300 0.252 0.000 0.913 17 V CB 1.443 33.325 31.823 0.098 0.000 1.005 17 V HN 1.338 nan 8.190 nan 0.000 0.428 18 Y N 0.994 121.329 120.300 0.057 0.000 2.713 18 Y HA 0.861 5.411 4.550 0.000 0.000 0.335 18 Y C -1.084 174.791 175.900 -0.041 0.000 1.222 18 Y CA -1.092 57.009 58.100 0.002 0.000 1.061 18 Y CB 1.852 40.321 38.460 0.015 0.000 1.314 18 Y HN 0.747 nan 8.280 nan 0.000 0.453 19 Q N 1.847 121.685 119.800 0.064 0.000 2.526 19 Q HA 0.586 4.926 4.340 -0.000 0.000 0.238 19 Q C -2.555 173.446 176.000 0.001 0.000 0.866 19 Q CA -0.304 55.479 55.803 -0.033 0.000 0.801 19 Q CB 1.406 30.071 28.738 -0.121 0.000 1.380 19 Q HN 0.808 nan 8.270 nan 0.000 0.446 20 L N 2.731 123.975 121.223 0.035 0.000 2.372 20 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 20 L C -0.349 176.359 176.870 -0.270 0.000 0.988 20 L CA -0.547 54.208 54.840 -0.143 0.000 0.833 20 L CB 2.088 44.118 42.059 -0.047 0.000 1.236 20 L HN 0.509 nan 8.230 nan 0.000 0.410 21 E N 2.610 122.523 120.200 -0.478 0.000 2.293 21 E HA 0.617 4.967 4.350 -0.000 0.000 0.270 21 E C -1.813 174.443 176.600 -0.573 0.000 0.879 21 E CA -0.830 55.335 56.400 -0.391 0.000 0.756 21 E CB 2.854 32.411 29.700 -0.238 0.000 1.208 21 E HN 0.316 nan 8.360 nan 0.000 0.428 22 Y N -0.033 120.214 120.300 -0.089 0.000 2.524 22 Y HA 0.317 4.867 4.550 0.000 0.000 0.347 22 Y C -0.126 175.732 175.900 -0.071 0.000 1.005 22 Y CA -1.048 57.041 58.100 -0.019 0.000 1.025 22 Y CB 1.430 39.968 38.460 0.130 0.000 1.275 22 Y HN 0.451 nan 8.280 nan 0.000 0.460 23 H N 3.305 122.555 119.070 0.300 0.000 2.527 23 H HA 0.428 4.984 4.556 -0.000 0.000 0.321 23 H C -0.953 174.559 175.328 0.307 0.000 1.087 23 H CA -0.313 55.913 56.048 0.296 0.000 1.337 23 H CB 1.876 31.792 29.762 0.256 0.000 1.440 23 H HN 0.499 nan 8.280 nan 0.000 0.490 24 L N 5.874 127.343 121.223 0.410 0.000 2.376 24 L HA 0.463 4.803 4.340 -0.000 0.000 0.275 24 L C -1.064 176.006 176.870 0.334 0.000 0.987 24 L CA -0.567 54.495 54.840 0.371 0.000 0.828 24 L CB 1.098 43.374 42.059 0.363 0.000 1.249 24 L HN 0.524 nan 8.230 nan 0.000 0.409 25 I N 3.982 124.737 120.570 0.309 0.000 2.647 25 I HA 0.509 4.679 4.170 -0.000 0.000 0.295 25 I C -1.338 174.917 176.117 0.230 0.000 1.078 25 I CA -0.500 60.887 61.300 0.144 0.000 1.048 25 I CB 2.129 40.188 38.000 0.099 0.000 1.239 25 I HN 0.647 nan 8.210 nan 0.000 0.421 26 W N 4.665 125.976 121.300 0.018 0.000 3.137 26 W HA 0.763 5.423 4.660 0.000 0.000 0.324 26 W C -1.872 174.663 176.519 0.025 0.000 1.253 26 W CA -0.815 56.513 57.345 -0.029 0.000 1.183 26 W CB 0.321 29.687 29.460 -0.157 0.000 1.424 26 W HN 0.394 nan 8.180 nan 0.000 0.566 27 C N 1.184 120.637 119.300 0.254 0.000 2.505 27 C HA 0.757 5.217 4.460 -0.000 0.000 0.358 27 C C 0.682 175.953 174.990 0.469 0.000 1.226 27 C CA -0.708 58.463 59.018 0.255 0.000 1.900 27 C CB 1.326 29.159 27.740 0.155 0.000 2.306 27 C HN 0.557 nan 8.230 nan 0.000 0.512 28 V N 2.248 122.398 119.914 0.393 0.000 2.924 28 V HA 0.127 4.247 4.120 -0.000 0.000 0.305 28 V C 0.628 176.782 176.094 0.100 0.000 1.073 28 V CA -0.051 62.442 62.300 0.321 0.000 1.098 28 V CB 0.420 32.351 31.823 0.180 0.000 1.000 28 V HN 0.678 nan 8.190 nan 0.000 0.484 29 K N 2.465 122.826 120.400 -0.064 0.000 2.401 29 K HA 0.093 4.413 4.320 -0.000 0.000 0.278 29 K C 0.116 176.397 176.600 -0.531 0.000 1.018 29 K CA 0.361 56.414 56.287 -0.391 0.000 0.981 29 K CB -0.076 32.074 32.500 -0.583 0.000 0.933 29 K HN 0.716 nan 8.250 nan 0.000 0.477 30 Y N 0.496 120.653 120.300 -0.238 0.000 4.881 30 Y HA -0.349 4.201 4.550 -0.000 0.000 0.241 30 Y C 0.892 176.664 175.900 -0.214 0.000 0.985 30 Y CA 0.873 58.767 58.100 -0.343 0.000 1.976 30 Y CB -1.509 36.452 38.460 -0.832 0.000 1.528 30 Y HN 0.882 nan 8.280 nan 0.000 0.581 31 R N 0.069 120.562 120.500 -0.013 0.000 3.863 31 R HA -0.213 4.127 4.340 -0.000 0.000 0.313 31 R C -0.565 175.851 176.300 0.193 0.000 1.202 31 R CA 0.886 57.041 56.100 0.092 0.000 0.852 31 R CB -1.327 29.028 30.300 0.092 0.000 1.292 31 R HN 0.497 nan 8.270 nan 0.000 0.519 32 H N 1.115 120.263 119.070 0.131 0.000 2.964 32 H HA 0.039 4.595 4.556 -0.000 0.000 0.328 32 H C 0.274 175.648 175.328 0.077 0.000 1.030 32 H CA 0.257 56.366 56.048 0.102 0.000 1.445 32 H CB 0.599 30.424 29.762 0.105 0.000 1.449 32 H HN 0.198 nan 8.280 nan 0.000 0.581 33 Q N 2.386 122.292 119.800 0.176 0.000 2.452 33 Q HA 0.169 4.509 4.340 -0.000 0.000 0.230 33 Q C 0.698 176.740 176.000 0.069 0.000 1.180 33 Q CA -0.075 55.789 55.803 0.102 0.000 0.914 33 Q CB 0.807 29.586 28.738 0.068 0.000 1.408 33 Q HN 0.436 nan 8.270 nan 0.000 0.520 34 V N 2.484 122.437 119.914 0.064 0.000 3.604 34 V HA 0.121 4.241 4.120 -0.000 0.000 0.277 34 V C -0.240 175.838 176.094 -0.027 0.000 1.399 34 V CA 0.151 62.464 62.300 0.023 0.000 1.034 34 V CB 0.599 32.442 31.823 0.034 0.000 0.824 34 V HN 0.536 nan 8.190 nan 0.000 0.439 35 L N 3.048 124.260 121.223 -0.018 0.000 2.391 35 L HA 0.333 4.673 4.340 -0.000 0.000 0.249 35 L C -0.044 176.792 176.870 -0.057 0.000 1.308 35 L CA 0.292 55.105 54.840 -0.045 0.000 1.209 35 L CB -0.181 41.877 42.059 -0.002 0.000 1.401 35 L HN 0.261 nan 8.230 nan 0.000 0.416 36 V N -1.254 118.616 119.914 -0.073 0.000 2.823 36 V HA 1.027 5.147 4.120 -0.000 0.000 0.312 36 V C 0.801 176.847 176.094 -0.080 0.000 1.072 36 V CA -0.149 62.114 62.300 -0.061 0.000 0.937 36 V CB 1.221 33.022 31.823 -0.037 0.000 1.013 36 V HN 0.661 nan 8.190 nan 0.000 0.430 37 G N 2.366 111.130 108.800 -0.060 0.000 2.651 37 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.315 37 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.315 37 G C 0.927 175.780 174.900 -0.079 0.000 1.258 37 G CA 1.299 46.366 45.100 -0.055 0.000 1.002 37 G HN 1.410 nan 8.290 nan 0.000 0.551 38 E N -0.250 119.904 120.200 -0.076 0.000 2.130 38 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 38 E C 2.739 179.180 176.600 -0.264 0.000 0.998 38 E CA 2.130 58.481 56.400 -0.081 0.000 0.806 38 E CB -0.228 29.469 29.700 -0.005 0.000 0.738 38 E HN 0.414 nan 8.360 nan 0.000 0.459 39 V N 0.839 120.491 119.914 -0.435 0.000 2.427 39 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 39 V C 2.358 178.238 176.094 -0.356 0.000 1.051 39 V CA 1.718 63.586 62.300 -0.721 0.000 1.048 39 V CB -0.625 30.899 31.823 -0.499 0.000 0.666 39 V HN 0.434 nan 8.190 nan 0.000 0.456 40 A N -0.156 122.551 122.820 -0.188 0.000 1.872 40 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 40 A C 2.028 179.580 177.584 -0.053 0.000 1.187 40 A CA 1.626 53.609 52.037 -0.091 0.000 0.614 40 A CB -0.585 18.373 19.000 -0.070 0.000 0.826 40 A HN 0.500 nan 8.150 nan 0.000 0.442 41 D N 0.029 120.399 120.400 -0.050 0.000 2.116 41 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 41 D C 2.047 178.368 176.300 0.034 0.000 0.998 41 D CA 1.683 55.680 54.000 -0.004 0.000 0.836 41 D CB -0.786 40.017 40.800 0.006 0.000 0.951 41 D HN 0.440 nan 8.370 nan 0.000 0.449 42 G N 1.022 109.851 108.800 0.048 0.000 2.418 42 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 42 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 42 G C 1.662 176.654 174.900 0.153 0.000 1.158 42 G CA 0.698 45.903 45.100 0.176 0.000 0.771 42 G HN 0.265 nan 8.290 nan 0.000 0.545 43 L N 0.565 121.846 121.223 0.096 0.000 2.079 43 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 43 L C 2.702 179.645 176.870 0.121 0.000 1.081 43 L CA 2.023 56.946 54.840 0.138 0.000 0.752 43 L CB -0.414 41.733 42.059 0.146 0.000 0.896 43 L HN 0.149 nan 8.230 nan 0.000 0.433 44 K N -0.462 119.983 120.400 0.074 0.000 2.009 44 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 44 K C 1.909 178.545 176.600 0.060 0.000 1.049 44 K CA 1.804 58.123 56.287 0.053 0.000 0.929 44 K CB -0.389 32.125 32.500 0.024 0.000 0.714 44 K HN 0.442 nan 8.250 nan 0.000 0.440 45 D N 0.874 121.313 120.400 0.065 0.000 2.123 45 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 45 D C 1.976 178.317 176.300 0.069 0.000 0.992 45 D CA 1.202 55.239 54.000 0.061 0.000 0.833 45 D CB -0.118 40.721 40.800 0.065 0.000 0.954 45 D HN 0.204 nan 8.370 nan 0.000 0.455 46 I N 0.861 121.487 120.570 0.094 0.000 2.226 46 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 46 I C 2.499 178.674 176.117 0.096 0.000 1.100 46 I CA 0.756 62.116 61.300 0.101 0.000 1.374 46 I CB -0.144 37.938 38.000 0.137 0.000 1.057 46 I HN -0.015 nan 8.210 nan 0.000 0.413 47 L N -0.031 121.257 121.223 0.108 0.000 2.109 47 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 47 L C 2.723 179.629 176.870 0.060 0.000 1.086 47 L CA 1.037 55.938 54.840 0.102 0.000 0.760 47 L CB -0.522 41.617 42.059 0.134 0.000 0.910 47 L HN 0.161 nan 8.230 nan 0.000 0.437 48 R N -0.022 120.506 120.500 0.047 0.000 2.120 48 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 48 R C 1.743 178.057 176.300 0.023 0.000 1.123 48 R CA 1.427 57.543 56.100 0.026 0.000 0.975 48 R CB -0.300 30.013 30.300 0.022 0.000 0.866 48 R HN 0.337 nan 8.270 nan 0.000 0.446 49 D N 0.623 121.043 120.400 0.032 0.000 2.084 49 D HA -0.079 4.561 4.640 -0.000 0.000 0.196 49 D C 1.889 178.203 176.300 0.023 0.000 0.985 49 D CA 1.047 55.063 54.000 0.028 0.000 0.826 49 D CB -0.131 40.690 40.800 0.035 0.000 0.978 49 D HN 0.122 nan 8.370 nan 0.000 0.456 50 I N 0.868 121.457 120.570 0.031 0.000 2.286 50 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 50 I C 2.390 178.512 176.117 0.009 0.000 1.115 50 I CA 0.980 62.294 61.300 0.023 0.000 1.392 50 I CB -0.280 37.739 38.000 0.031 0.000 1.065 50 I HN -0.060 nan 8.210 nan 0.000 0.418 51 A N 1.024 123.848 122.820 0.007 0.000 1.858 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 51 A C 2.607 180.181 177.584 -0.016 0.000 1.190 51 A CA 2.050 54.079 52.037 -0.014 0.000 0.617 51 A CB -0.996 17.994 19.000 -0.016 0.000 0.827 51 A HN 0.421 nan 8.150 nan 0.000 0.443 52 A N -0.794 122.023 122.820 -0.005 0.000 1.873 52 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 52 A C 2.125 179.707 177.584 -0.002 0.000 1.193 52 A CA 1.964 53.998 52.037 -0.004 0.000 0.629 52 A CB -0.802 18.200 19.000 0.003 0.000 0.826 52 A HN 0.655 nan 8.150 nan 0.000 0.447 53 Q N -0.630 119.171 119.800 0.002 0.000 2.197 53 Q HA -0.144 4.196 4.340 -0.000 0.000 0.207 53 Q C 1.289 177.288 176.000 -0.001 0.000 0.984 53 Q CA 1.468 57.272 55.803 0.003 0.000 0.869 53 Q CB -0.161 28.581 28.738 0.006 0.000 0.906 53 Q HN 0.683 nan 8.270 nan 0.000 0.426 54 N N -1.129 117.567 118.700 -0.006 0.000 2.280 54 N HA 0.046 4.786 4.740 -0.000 0.000 0.192 54 N C 0.336 175.835 175.510 -0.018 0.000 1.109 54 N CA 0.778 53.823 53.050 -0.009 0.000 0.855 54 N CB 1.223 39.706 38.487 -0.008 0.000 0.974 54 N HN 0.304 nan 8.380 nan 0.000 0.482 55 G N 1.562 110.351 108.800 -0.019 0.000 2.225 55 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 55 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 55 G C -0.299 174.575 174.900 -0.043 0.000 1.060 55 G CA 0.000 45.089 45.100 -0.018 0.000 0.833 55 G HN 0.207 nan 8.290 nan 0.000 0.498 56 L N -0.357 120.826 121.223 -0.068 0.000 2.334 56 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 56 L C 0.484 177.306 176.870 -0.081 0.000 1.014 56 L CA -0.866 53.903 54.840 -0.119 0.000 0.815 56 L CB 1.930 43.879 42.059 -0.182 0.000 1.268 56 L HN 0.293 nan 8.230 nan 0.000 0.428 57 E N 1.896 122.048 120.200 -0.079 0.000 2.197 57 E HA 0.362 4.712 4.350 -0.000 0.000 0.281 57 E C -1.417 175.144 176.600 -0.065 0.000 0.995 57 E CA -0.649 55.718 56.400 -0.055 0.000 0.808 57 E CB 1.835 31.512 29.700 -0.038 0.000 1.093 57 E HN 0.283 nan 8.360 nan 0.000 0.394 58 V N 7.311 127.194 119.914 -0.052 0.000 2.333 58 V HA 0.140 4.260 4.120 -0.000 0.000 0.274 58 V C 1.024 177.088 176.094 -0.050 0.000 1.028 58 V CA -0.069 62.198 62.300 -0.055 0.000 0.851 58 V CB 0.965 32.763 31.823 -0.041 0.000 1.000 58 V HN 0.780 nan 8.190 nan 0.000 0.456 59 I N 2.853 123.388 120.570 -0.059 0.000 2.494 59 I HA 0.076 4.246 4.170 -0.000 0.000 0.250 59 I C 0.728 176.819 176.117 -0.042 0.000 1.112 59 I CA 1.029 62.301 61.300 -0.047 0.000 1.438 59 I CB 0.204 38.175 38.000 -0.049 0.000 1.111 59 I HN 0.537 nan 8.210 nan 0.000 0.431 60 T N 1.902 116.417 114.554 -0.066 0.000 2.933 60 T HA 0.564 4.914 4.350 -0.000 0.000 0.305 60 T C -0.881 173.731 174.700 -0.147 0.000 1.092 60 T CA -0.439 61.621 62.100 -0.068 0.000 1.008 60 T CB 2.720 71.579 68.868 -0.015 0.000 1.102 60 T HN 0.033 nan 8.240 nan 0.000 0.469 61 M N 2.674 122.205 119.600 -0.115 0.000 2.324 61 M HA 0.555 5.035 4.480 -0.000 0.000 0.288 61 M C -1.910 174.333 176.300 -0.095 0.000 1.097 61 M CA -0.364 54.850 55.300 -0.143 0.000 0.928 61 M CB 1.886 34.433 32.600 -0.089 0.000 1.648 61 M HN 0.563 nan 8.290 nan 0.000 0.460 62 E N 3.376 123.512 120.200 -0.107 0.000 2.263 62 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 62 E C -1.491 175.025 176.600 -0.140 0.000 0.884 62 E CA -0.874 55.486 56.400 -0.067 0.000 0.766 62 E CB 2.970 32.681 29.700 0.019 0.000 1.196 62 E HN 0.459 nan 8.360 nan 0.000 0.416 63 V N 4.463 124.295 119.914 -0.135 0.000 2.313 63 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 63 V C -0.271 175.706 176.094 -0.194 0.000 1.017 63 V CA -0.611 61.587 62.300 -0.169 0.000 0.823 63 V CB 0.816 32.585 31.823 -0.091 0.000 1.010 63 V HN 0.689 nan 8.190 nan 0.000 0.443 64 M N 5.748 125.147 119.600 -0.336 0.000 2.409 64 M HA 0.428 4.908 4.480 -0.000 0.000 0.329 64 M C -1.452 174.737 176.300 -0.185 0.000 1.180 64 M CA -2.712 52.402 55.300 -0.310 0.000 1.053 64 M CB 1.269 33.524 32.600 -0.574 0.000 1.586 64 M HN 0.146 nan 8.290 nan 0.000 0.461 65 P HA -0.209 nan 4.420 nan 0.000 0.218 65 P C 0.360 177.676 177.300 0.027 0.000 1.150 65 P CA 1.674 64.761 63.100 -0.021 0.000 0.841 65 P CB 0.125 31.826 31.700 0.002 0.000 0.784 66 D N -3.564 116.868 120.400 0.052 0.000 2.469 66 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 66 D C 0.566 176.986 176.300 0.200 0.000 1.135 66 D CA 0.044 54.129 54.000 0.142 0.000 0.834 66 D CB -0.401 40.501 40.800 0.170 0.000 1.009 66 D HN 0.316 nan 8.370 nan 0.000 0.507 67 H N -2.237 116.832 119.070 -0.003 0.000 2.967 67 H HA 0.612 5.168 4.556 -0.000 0.000 0.318 67 H C -1.935 173.235 175.328 -0.263 0.000 1.375 67 H CA -0.864 55.114 56.048 -0.118 0.000 1.132 67 H CB 1.016 30.710 29.762 -0.114 0.000 1.848 67 H HN -0.189 nan 8.280 nan 0.000 0.524 68 V N 1.262 120.847 119.914 -0.548 0.000 2.823 68 V HA 0.326 4.446 4.120 -0.000 0.000 0.312 68 V C -0.980 174.796 176.094 -0.530 0.000 1.072 68 V CA -0.596 61.266 62.300 -0.730 0.000 0.937 68 V CB 1.776 32.812 31.823 -1.311 0.000 1.013 68 V HN 1.001 nan 8.190 nan 0.000 0.430 69 H N 4.237 123.073 119.070 -0.389 0.000 2.840 69 H HA 0.712 5.268 4.556 -0.000 0.000 0.340 69 H C -1.903 173.361 175.328 -0.106 0.000 1.004 69 H CA -0.599 55.340 56.048 -0.181 0.000 1.288 69 H CB 1.107 30.844 29.762 -0.041 0.000 1.607 69 H HN 0.401 nan 8.280 nan 0.000 0.522 70 L N 4.804 125.760 121.223 -0.446 0.000 2.341 70 L HA 0.433 4.773 4.340 -0.000 0.000 0.267 70 L C -0.899 175.776 176.870 -0.324 0.000 1.009 70 L CA -1.140 53.470 54.840 -0.384 0.000 0.819 70 L CB 1.612 43.622 42.059 -0.081 0.000 1.323 70 L HN 0.655 nan 8.230 nan 0.000 0.425 71 L N 3.398 124.477 121.223 -0.239 0.000 2.318 71 L HA 0.530 4.870 4.340 -0.000 0.000 0.277 71 L C -0.970 175.841 176.870 -0.098 0.000 1.008 71 L CA 0.002 54.766 54.840 -0.127 0.000 0.846 71 L CB 0.905 42.910 42.059 -0.090 0.000 1.220 71 L HN 0.400 nan 8.230 nan 0.000 0.423 72 L N 3.114 124.306 121.223 -0.052 0.000 2.334 72 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 72 L C 0.271 177.113 176.870 -0.047 0.000 1.036 72 L CA -0.483 54.316 54.840 -0.067 0.000 0.807 72 L CB 1.858 43.843 42.059 -0.122 0.000 1.231 72 L HN 0.625 nan 8.230 nan 0.000 0.438 73 S N 1.230 116.886 115.700 -0.072 0.000 2.482 73 S HA 0.887 5.357 4.470 -0.000 0.000 0.303 73 S C -0.632 173.941 174.600 -0.045 0.000 1.091 73 S CA -0.262 57.912 58.200 -0.044 0.000 1.057 73 S CB 1.506 64.683 63.200 -0.039 0.000 1.031 73 S HN 0.746 nan 8.310 nan 0.000 0.485 74 A N 3.096 125.928 122.820 0.019 0.000 2.552 74 A HA 0.849 5.169 4.320 -0.000 0.000 0.288 74 A C -0.272 177.341 177.584 0.048 0.000 1.193 74 A CA -0.705 51.325 52.037 -0.012 0.000 0.713 74 A CB 1.168 20.096 19.000 -0.120 0.000 1.305 74 A HN 0.655 nan 8.150 nan 0.000 0.424 75 T N 0.943 115.445 114.554 -0.085 0.000 2.934 75 T HA 0.486 4.836 4.350 -0.000 0.000 0.283 75 T C -1.963 172.470 174.700 -0.445 0.000 1.005 75 T CA -0.972 60.905 62.100 -0.372 0.000 1.041 75 T CB 1.287 70.031 68.868 -0.207 0.000 1.042 75 T HN 0.362 nan 8.240 nan 0.000 0.505 76 P HA 0.005 nan 4.420 nan 0.000 0.226 76 P C 1.074 178.164 177.300 -0.349 0.000 1.153 76 P CA 0.661 63.447 63.100 -0.525 0.000 0.777 76 P CB 0.267 31.502 31.700 -0.777 0.000 0.794 77 Q N -0.769 118.826 119.800 -0.341 0.000 2.311 77 Q HA -0.012 4.328 4.340 -0.000 0.000 0.203 77 Q C 0.696 176.645 176.000 -0.086 0.000 0.954 77 Q CA 0.855 56.545 55.803 -0.188 0.000 0.885 77 Q CB -0.570 28.081 28.738 -0.145 0.000 0.963 77 Q HN 0.418 nan 8.270 nan 0.000 0.471 78 Q N 0.578 120.347 119.800 -0.051 0.000 2.452 78 Q HA 0.427 4.767 4.340 -0.000 0.000 0.230 78 Q C -0.773 175.320 176.000 0.155 0.000 1.180 78 Q CA -0.416 55.427 55.803 0.067 0.000 0.914 78 Q CB 0.714 29.491 28.738 0.065 0.000 1.408 78 Q HN 0.189 nan 8.270 nan 0.000 0.520 79 A N 2.318 125.151 122.820 0.023 0.000 2.445 79 A HA 0.096 4.416 4.320 -0.000 0.000 0.242 79 A C 0.989 178.360 177.584 -0.355 0.000 1.075 79 A CA -0.257 51.726 52.037 -0.090 0.000 0.777 79 A CB 0.241 19.175 19.000 -0.109 0.000 1.013 79 A HN 0.897 nan 8.150 nan 0.000 0.493 80 I N 2.039 122.276 120.570 -0.556 0.000 2.118 80 I HA -0.202 3.968 4.170 -0.000 0.000 0.241 80 I C -0.624 174.838 176.117 -1.092 0.000 1.070 80 I CA 1.851 62.440 61.300 -1.186 0.000 1.327 80 I CB -1.126 36.466 38.000 -0.679 0.000 1.034 80 I HN 0.503 nan 8.210 nan 0.000 0.405 81 P HA -0.134 nan 4.420 nan 0.000 0.218 81 P C 0.899 177.938 177.300 -0.435 0.000 1.148 81 P CA 1.398 64.222 63.100 -0.459 0.000 0.822 81 P CB -0.035 31.533 31.700 -0.221 0.000 0.784 82 D N -0.830 119.344 120.400 -0.376 0.000 2.103 82 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 82 D C 1.744 177.924 176.300 -0.201 0.000 0.978 82 D CA 1.111 54.974 54.000 -0.229 0.000 0.829 82 D CB -0.828 39.899 40.800 -0.122 0.000 0.981 82 D HN 0.327 nan 8.370 nan 0.000 0.464 83 F N -0.021 119.797 119.950 -0.221 0.000 2.502 83 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 83 F C 1.922 177.549 175.800 -0.289 0.000 1.111 83 F CA 0.186 58.053 58.000 -0.220 0.000 1.445 83 F CB -0.619 38.266 39.000 -0.193 0.000 1.081 83 F HN -0.247 nan 8.300 nan 0.000 0.558 84 V N 1.346 120.944 119.914 -0.528 0.000 2.323 84 V HA -0.232 3.888 4.120 -0.000 0.000 0.244 84 V C 2.694 178.516 176.094 -0.455 0.000 1.041 84 V CA 2.115 64.069 62.300 -0.576 0.000 1.025 84 V CB -0.685 30.537 31.823 -1.001 0.000 0.656 84 V HN 0.414 nan 8.190 nan 0.000 0.451 85 K N 0.642 120.825 120.400 -0.362 0.000 2.032 85 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 85 K C 2.192 178.684 176.600 -0.180 0.000 1.048 85 K CA 1.780 57.923 56.287 -0.241 0.000 0.927 85 K CB -0.414 31.981 32.500 -0.174 0.000 0.712 85 K HN 0.386 nan 8.250 nan 0.000 0.441 86 A N 1.477 124.215 122.820 -0.137 0.000 1.873 86 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 86 A C 2.203 179.731 177.584 -0.093 0.000 1.193 86 A CA 1.809 53.800 52.037 -0.077 0.000 0.629 86 A CB -0.831 18.151 19.000 -0.029 0.000 0.826 86 A HN 0.356 nan 8.150 nan 0.000 0.447 87 L N -1.048 120.088 121.223 -0.144 0.000 2.017 87 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 87 L C 2.680 179.363 176.870 -0.312 0.000 1.073 87 L CA 1.929 56.657 54.840 -0.186 0.000 0.745 87 L CB -0.447 41.488 42.059 -0.208 0.000 0.894 87 L HN 0.361 nan 8.230 nan 0.000 0.432 88 K N -0.182 119.900 120.400 -0.530 0.000 2.005 88 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 88 K C 2.188 178.781 176.600 -0.012 0.000 1.044 88 K CA 1.101 57.047 56.287 -0.568 0.000 0.942 88 K CB -0.582 31.391 32.500 -0.879 0.000 0.727 88 K HN 0.308 nan 8.250 nan 0.000 0.439 89 G N 1.365 110.135 108.800 -0.051 0.000 2.514 89 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 89 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 89 G C 1.650 176.591 174.900 0.069 0.000 1.198 89 G CA 1.248 46.368 45.100 0.033 0.000 0.780 89 G HN 0.372 nan 8.290 nan 0.000 0.565 90 A N 0.942 123.786 122.820 0.040 0.000 1.969 90 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 90 A C 2.735 180.378 177.584 0.099 0.000 1.169 90 A CA 2.519 54.590 52.037 0.056 0.000 0.635 90 A CB -0.642 18.377 19.000 0.032 0.000 0.810 90 A HN 0.777 nan 8.150 nan 0.000 0.445 91 S N 0.106 115.898 115.700 0.154 0.000 2.383 91 S HA 0.092 4.562 4.470 -0.000 0.000 0.227 91 S C 2.082 176.798 174.600 0.195 0.000 1.026 91 S CA 1.188 59.529 58.200 0.234 0.000 0.981 91 S CB -0.600 62.827 63.200 0.379 0.000 0.818 91 S HN 0.816 nan 8.310 nan 0.000 0.472 92 A N 2.905 125.842 122.820 0.194 0.000 1.858 92 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 92 A C 2.269 179.836 177.584 -0.027 0.000 1.190 92 A CA 1.839 53.805 52.037 -0.117 0.000 0.617 92 A CB -0.921 18.021 19.000 -0.096 0.000 0.827 92 A HN 0.520 nan 8.150 nan 0.000 0.443 93 R N 0.242 120.795 120.500 0.089 0.000 2.112 93 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 93 R C 2.212 178.577 176.300 0.108 0.000 1.137 93 R CA 2.336 58.509 56.100 0.123 0.000 0.944 93 R CB -0.576 29.777 30.300 0.088 0.000 0.857 93 R HN 0.572 nan 8.270 nan 0.000 0.435 94 R N -0.777 119.770 120.500 0.078 0.000 2.115 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 94 R C 2.261 178.599 176.300 0.063 0.000 1.111 94 R CA 1.375 57.515 56.100 0.066 0.000 0.976 94 R CB -0.261 30.079 30.300 0.067 0.000 0.870 94 R HN 0.268 nan 8.270 nan 0.000 0.445 95 M N -0.150 119.475 119.600 0.043 0.000 2.086 95 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 95 M C 2.045 178.384 176.300 0.066 0.000 1.067 95 M CA 1.616 56.946 55.300 0.051 0.000 1.116 95 M CB -0.776 31.732 32.600 -0.153 0.000 1.348 95 M HN 0.104 nan 8.290 nan 0.000 0.407 96 F N -0.461 119.509 119.950 0.034 0.000 2.171 96 F HA -0.187 4.340 4.527 0.000 0.000 0.300 96 F C 2.441 178.246 175.800 0.009 0.000 1.090 96 F CA 0.565 58.579 58.000 0.023 0.000 1.293 96 F CB -0.266 38.732 39.000 -0.004 0.000 1.013 96 F HN -0.126 nan 8.300 nan 0.000 0.486 97 V N -0.427 119.592 119.914 0.175 0.000 2.453 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 97 V C 2.353 178.424 176.094 -0.038 0.000 1.048 97 V CA 1.780 64.118 62.300 0.063 0.000 1.049 97 V CB -0.768 31.079 31.823 0.040 0.000 0.672 97 V HN 0.343 nan 8.190 nan 0.000 0.457 98 A N -1.659 121.083 122.820 -0.129 0.000 1.970 98 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 98 A C 0.914 178.069 177.584 -0.716 0.000 1.170 98 A CA 0.874 52.637 52.037 -0.457 0.000 0.645 98 A CB -0.184 18.448 19.000 -0.613 0.000 0.816 98 A HN 0.597 nan 8.150 nan 0.000 0.447 99 Y N -1.388 118.948 120.300 0.060 0.000 2.662 99 Y HA 0.333 4.883 4.550 0.000 0.000 0.358 99 Y C -2.138 173.833 175.900 0.118 0.000 1.041 99 Y CA -1.995 56.142 58.100 0.063 0.000 1.184 99 Y CB 1.058 39.535 38.460 0.027 0.000 1.114 99 Y HN 0.156 nan 8.280 nan 0.000 0.650 100 P HA -0.237 nan 4.420 nan 0.000 0.221 100 P C 1.570 178.988 177.300 0.197 0.000 1.145 100 P CA 1.378 64.585 63.100 0.179 0.000 0.795 100 P CB 0.305 32.062 31.700 0.096 0.000 0.775 101 Q N -0.665 119.250 119.800 0.191 0.000 2.368 101 Q HA -0.145 4.195 4.340 -0.000 0.000 0.210 101 Q C 1.489 177.602 176.000 0.188 0.000 0.982 101 Q CA 1.225 57.126 55.803 0.164 0.000 0.884 101 Q CB -1.141 27.680 28.738 0.137 0.000 0.933 101 Q HN 0.210 nan 8.270 nan 0.000 0.460 102 L N 1.504 122.875 121.223 0.247 0.000 2.191 102 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 102 L C 2.202 179.293 176.870 0.368 0.000 1.103 102 L CA 1.527 56.530 54.840 0.271 0.000 0.769 102 L CB -0.800 41.406 42.059 0.245 0.000 0.908 102 L HN 0.213 nan 8.230 nan 0.000 0.438 103 K N 0.028 120.623 120.400 0.325 0.000 2.209 103 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 103 K C 1.753 178.535 176.600 0.303 0.000 1.048 103 K CA 1.215 57.649 56.287 0.245 0.000 0.940 103 K CB -0.020 32.548 32.500 0.112 0.000 0.729 103 K HN 0.583 nan 8.250 nan 0.000 0.451 104 E N 1.130 121.478 120.200 0.247 0.000 2.204 104 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 104 E C 1.465 178.292 176.600 0.378 0.000 0.990 104 E CA 1.261 57.803 56.400 0.237 0.000 0.821 104 E CB 0.052 29.836 29.700 0.139 0.000 0.750 104 E HN 0.179 nan 8.360 nan 0.000 0.477 105 K N -0.242 120.369 120.400 0.352 0.000 2.399 105 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 105 K C 0.098 176.815 176.600 0.194 0.000 1.103 105 K CA -0.025 56.450 56.287 0.314 0.000 0.986 105 K CB 0.826 33.415 32.500 0.149 0.000 0.952 105 K HN 0.024 nan 8.250 nan 0.000 0.541 106 L N 1.331 122.692 121.223 0.229 0.000 2.417 106 L HA 0.295 4.635 4.340 -0.000 0.000 0.259 106 L C -0.657 176.278 176.870 0.108 0.000 1.023 106 L CA -0.647 54.247 54.840 0.090 0.000 0.901 106 L CB 0.738 42.981 42.059 0.306 0.000 1.227 106 L HN 0.305 nan 8.230 nan 0.000 0.454 107 W N 0.904 122.263 121.300 0.098 0.000 3.008 107 W HA 0.430 5.090 4.660 -0.000 0.000 0.355 107 W C 1.017 177.523 176.519 -0.023 0.000 1.095 107 W CA -0.219 57.118 57.345 -0.014 0.000 1.738 107 W CB 0.001 29.459 29.460 -0.004 0.000 1.091 107 W HN 0.355 nan 8.180 nan 0.000 0.574 108 G N 0.665 109.356 108.800 -0.183 0.000 3.233 108 G HA2 0.354 4.314 3.960 -0.000 0.000 0.227 108 G HA3 0.354 4.314 3.960 -0.000 0.000 0.227 108 G C 1.334 176.218 174.900 -0.027 0.000 1.175 108 G CA 0.121 45.197 45.100 -0.040 0.000 0.781 108 G HN 0.906 nan 8.290 nan 0.000 0.542 109 G N -0.457 108.289 108.800 -0.091 0.000 2.157 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 109 G C -0.032 174.909 174.900 0.069 0.000 0.979 109 G CA 0.110 45.153 45.100 -0.095 0.000 0.650 109 G HN 0.651 nan 8.290 nan 0.000 0.529 110 N N -0.776 118.003 118.700 0.133 0.000 2.238 110 N HA 0.692 5.432 4.740 -0.000 0.000 0.302 110 N C 0.708 176.299 175.510 0.136 0.000 1.072 110 N CA -0.819 52.312 53.050 0.134 0.000 0.792 110 N CB 2.244 40.723 38.487 -0.014 0.000 1.425 110 N HN 0.013 nan 8.380 nan 0.000 0.478 111 L N 0.064 121.181 121.223 -0.176 0.000 2.425 111 L HA 0.432 4.772 4.340 -0.000 0.000 0.215 111 L C -0.599 175.956 176.870 -0.526 0.000 1.065 111 L CA 0.411 54.862 54.840 -0.648 0.000 0.842 111 L CB 0.414 41.625 42.059 -1.412 0.000 1.033 111 L HN 0.566 nan 8.230 nan 0.000 0.474 112 W N 0.445 121.732 121.300 -0.022 0.000 2.639 112 W HA 0.298 4.958 4.660 -0.000 0.000 0.347 112 W C 0.255 176.745 176.519 -0.049 0.000 1.067 112 W CA -0.927 56.426 57.345 0.014 0.000 1.218 112 W CB 0.448 29.915 29.460 0.012 0.000 1.393 112 W HN -0.114 nan 8.180 nan 0.000 0.557 113 N N 3.349 122.227 118.700 0.295 0.000 2.492 113 N HA 0.057 4.797 4.740 -0.000 0.000 0.260 113 N C -1.700 173.882 175.510 0.120 0.000 1.215 113 N CA -1.191 51.921 53.050 0.104 0.000 0.923 113 N CB 1.033 39.598 38.487 0.130 0.000 1.092 113 N HN 0.149 nan 8.380 nan 0.000 0.448 114 P HA 0.158 nan 4.420 nan 0.000 0.235 114 P C -0.899 176.424 177.300 0.039 0.000 1.725 114 P CA -0.049 63.074 63.100 0.038 0.000 0.894 114 P CB -0.048 31.654 31.700 0.003 0.000 1.704 115 S N 0.202 115.945 115.700 0.070 0.000 2.588 115 S HA 0.674 5.144 4.470 -0.000 0.000 0.275 115 S C -1.166 173.524 174.600 0.150 0.000 1.130 115 S CA -0.435 57.786 58.200 0.035 0.000 0.855 115 S CB 1.320 64.508 63.200 -0.019 0.000 1.116 115 S HN 0.252 nan 8.310 nan 0.000 0.472 116 Y N -1.437 118.873 120.300 0.016 0.000 2.609 116 Y HA 0.848 5.398 4.550 -0.000 0.000 0.342 116 Y C -0.678 175.255 175.900 0.055 0.000 1.058 116 Y CA -1.331 56.806 58.100 0.062 0.000 1.055 116 Y CB 0.700 39.159 38.460 -0.002 0.000 1.292 116 Y HN 0.731 nan 8.280 nan 0.000 0.476 117 C N 3.826 123.286 119.300 0.266 0.000 2.396 117 C HA 0.882 5.342 4.460 -0.000 0.000 0.321 117 C C -1.222 173.928 174.990 0.267 0.000 1.233 117 C CA -0.634 58.475 59.018 0.152 0.000 1.440 117 C CB -0.899 26.895 27.740 0.090 0.000 2.110 117 C HN 0.710 nan 8.230 nan 0.000 0.473 118 I N 6.276 126.993 120.570 0.246 0.000 2.582 118 I HA 0.739 4.909 4.170 -0.000 0.000 0.292 118 I C -1.039 175.231 176.117 0.255 0.000 1.066 118 I CA -0.684 60.793 61.300 0.295 0.000 1.053 118 I CB 1.498 39.675 38.000 0.295 0.000 1.241 118 I HN 0.250 nan 8.210 nan 0.000 0.421 119 L N 3.962 125.370 121.223 0.308 0.000 2.408 119 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 119 L C 0.150 177.181 176.870 0.267 0.000 0.986 119 L CA -0.382 54.611 54.840 0.255 0.000 0.820 119 L CB 2.131 44.337 42.059 0.244 0.000 1.303 119 L HN 0.869 nan 8.230 nan 0.000 0.411 120 T N 0.260 114.921 114.554 0.178 0.000 2.904 120 T HA 0.737 5.087 4.350 -0.000 0.000 0.290 120 T C 0.072 174.769 174.700 -0.005 0.000 1.018 120 T CA -0.625 61.486 62.100 0.019 0.000 1.075 120 T CB 1.679 70.540 68.868 -0.011 0.000 0.986 120 T HN 0.486 nan 8.240 nan 0.000 0.523 121 V N -1.425 118.423 119.914 -0.111 0.000 3.087 121 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 121 V C -0.528 175.501 176.094 -0.109 0.000 1.187 121 V CA -1.270 60.993 62.300 -0.063 0.000 0.999 121 V CB 1.807 33.606 31.823 -0.041 0.000 1.049 121 V HN 1.072 nan 8.190 nan 0.000 0.431 122 S N 0.773 116.434 115.700 -0.065 0.000 2.489 122 S HA 0.489 4.959 4.470 -0.000 0.000 0.291 122 S C 0.533 175.096 174.600 -0.063 0.000 1.151 122 S CA -0.372 57.783 58.200 -0.076 0.000 1.082 122 S CB 2.008 65.174 63.200 -0.057 0.000 1.019 122 S HN 0.990 nan 8.310 nan 0.000 0.492 123 E N 2.120 122.275 120.200 -0.076 0.000 2.208 123 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 123 E C 0.021 176.595 176.600 -0.043 0.000 0.988 123 E CA 1.005 57.369 56.400 -0.059 0.000 0.828 123 E CB 0.111 29.771 29.700 -0.068 0.000 0.763 123 E HN 0.576 nan 8.360 nan 0.000 0.478 124 N N -0.096 118.574 118.700 -0.050 0.000 2.476 124 N HA 0.162 4.902 4.740 -0.000 0.000 0.275 124 N C -0.476 175.020 175.510 -0.024 0.000 1.190 124 N CA -0.154 52.873 53.050 -0.037 0.000 0.977 124 N CB 1.033 39.489 38.487 -0.051 0.000 1.200 124 N HN -0.077 nan 8.380 nan 0.000 0.515 125 T N 0.569 115.116 114.554 -0.012 0.000 2.813 125 T HA 0.165 4.515 4.350 -0.000 0.000 0.297 125 T C 1.626 176.324 174.700 -0.002 0.000 1.036 125 T CA -0.346 61.751 62.100 -0.004 0.000 1.044 125 T CB 0.944 69.813 68.868 0.002 0.000 0.993 125 T HN 0.302 nan 8.240 nan 0.000 0.535 126 R N 0.548 121.049 120.500 0.003 0.000 2.148 126 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 126 R C 2.544 178.852 176.300 0.014 0.000 1.103 126 R CA 0.964 57.068 56.100 0.007 0.000 0.983 126 R CB -0.467 29.838 30.300 0.008 0.000 0.874 126 R HN 0.712 nan 8.270 nan 0.000 0.451 127 A N 1.119 123.947 122.820 0.013 0.000 1.873 127 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 127 A C 2.034 179.634 177.584 0.026 0.000 1.186 127 A CA 1.079 53.127 52.037 0.018 0.000 0.616 127 A CB -0.342 18.666 19.000 0.013 0.000 0.823 127 A HN 0.263 nan 8.150 nan 0.000 0.442 128 Q N -0.609 119.204 119.800 0.021 0.000 2.124 128 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 128 Q C 1.946 177.977 176.000 0.051 0.000 0.977 128 Q CA 1.574 57.396 55.803 0.031 0.000 0.850 128 Q CB -0.253 28.491 28.738 0.010 0.000 0.901 128 Q HN 0.774 nan 8.270 nan 0.000 0.429 129 I N -0.302 120.285 120.570 0.029 0.000 2.406 129 I HA -0.227 3.943 4.170 -0.000 0.000 0.249 129 I C 2.401 178.567 176.117 0.082 0.000 1.122 129 I CA 0.770 62.093 61.300 0.038 0.000 1.431 129 I CB -0.146 37.852 38.000 -0.003 0.000 1.087 129 I HN 0.193 nan 8.210 nan 0.000 0.424 130 Q N 1.548 121.382 119.800 0.057 0.000 2.124 130 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 130 Q C 2.114 178.152 176.000 0.064 0.000 0.977 130 Q CA 1.675 57.510 55.803 0.054 0.000 0.850 130 Q CB 0.075 28.834 28.738 0.034 0.000 0.901 130 Q HN 0.203 nan 8.270 nan 0.000 0.429 131 K N -0.547 119.894 120.400 0.069 0.000 2.001 131 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 131 K C 2.052 178.699 176.600 0.078 0.000 1.048 131 K CA 1.450 57.773 56.287 0.059 0.000 0.932 131 K CB -0.906 31.625 32.500 0.051 0.000 0.715 131 K HN 0.383 nan 8.250 nan 0.000 0.437 132 Y N 1.648 121.946 120.300 -0.002 0.000 2.241 132 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 132 Y C 1.912 177.812 175.900 0.001 0.000 1.166 132 Y CA 1.403 59.502 58.100 -0.002 0.000 1.203 132 Y CB -0.110 38.348 38.460 -0.003 0.000 0.977 132 Y HN -0.027 nan 8.280 nan 0.000 0.529 133 I N 0.137 120.808 120.570 0.169 0.000 3.226 133 I HA -0.062 4.108 4.170 -0.000 0.000 0.277 133 I C 1.054 177.182 176.117 0.017 0.000 1.243 133 I CA 0.322 61.683 61.300 0.100 0.000 1.459 133 I CB -0.314 37.761 38.000 0.125 0.000 1.093 133 I HN 0.304 nan 8.210 nan 0.000 0.453 134 E N 0.000 120.202 120.200 0.004 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 134 E CB 0.000 29.700 29.700 0.000 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440